5-acetyl-N-[(4-sulfamoylphenyl)methyl]thiophene-3-carboxamide

• ChemBase ID: 326017
• Molecular Formular: C14H14N2O4S2
• Molecular Mass: 338.40196
• Monoisotopic Mass: 338.03949894
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cc(sc2)C(=O)C)cc1)N
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H14N2O4S2/c1-9(17)13-6-11(8-21-13)14(18)16-7-10-2-4-12(5-3-10)22(15,19)20/h2-6,8H,7H2,1H3,(H,16,18)(H2,15,19,20)
• InChIKey: GWZIXGBBSMVCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(4-sulfamoylphenyl)methyl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(4-sulfamoylphenyl)methyl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[4-(aminosulfonyl)benzyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8485875
• LogD (pH = 7.4): 0.8480093
• Log P: 0.84859496
• Molar Refractivity: 84.0963 cm^3
• Polarizability: 32.389954 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -2.05
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 5